3-[(3R,4S)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propan-1-ol

• ChemBase编号: 365212
• 分子式: C18H30N2OS
• 平均质量: 322.5086
• 单一同位素质量: 322.20788459
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCCO)Cc1cc(SC)ccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cccc(c1)SC
• InChI: InChI=1S/C18H30N2OS/c1-19(2)18-9-10-20(14-16(18)7-5-11-21)13-15-6-4-8-17(12-15)22-3/h4,6,8,12,16,18,21H,5,7,9-11,13-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: BQDXPXOCCBJZJI-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[3-(methylthio)benzyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.624861
• LogD (pH = 7.4): -0.54411113
• Log P: 2.5014482
• 摩尔折射率: 98.3578 cm^3
• 极化性: 38.43694 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.35
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7